Record Information
Version1.0
Creation date2015-05-07 21:32:04 UTC
Update date2018-01-25 19:56:06 UTC
Primary IDFDB031300
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameβ-nicotinate D-ribonucleotide
Descriptionβ-nicotinate d-ribonucleotide is a member of the class of compounds known as nicotinic acid nucleotides. Nicotinic acid nucleotides are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof. β-nicotinate d-ribonucleotide is soluble (in water) and a moderately acidic compound (based on its pKa). β-nicotinate d-ribonucleotide can be found in a number of food items such as asian pear, common verbena, small-leaf linden, and pepper (spice), which makes β-nicotinate d-ribonucleotide a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility12.7 g/LALOGPS
logP-1.2ALOGPS
logP-5.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area166.12 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity78.48 m³·mol⁻¹ChemAxon
Polarizability28.24 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H12NO9P
IUPAC name1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium-3-carboxylate
InChI IdentifierInChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2
InChI KeyJOUIQRNQJGXQDC-UHFFFAOYSA-L
Isomeric SMILESOC1C(O)C(OC1COP([O-])([O-])=O)[N+]1=CC(=CC=C1)C([O-])=O
Average Molecular Weight333.19
Monoisotopic Molecular Weight333.026065128
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference